< Back to small molecule database

BDBM50634578

E3L064472
Internal ID: BDB064472
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064472/BDB064472.sdf
Basic Properties
Compound ID
E3L064472
Internal ID
BDB064472
Molecular formula
C26H25N5O3
Molecular weight
455.518000
Exact mass
455.195740
XLogP
2.4594
TPSA
95.9200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 1300.00000000 nM
1 activity record(s) imported
InChIKey
VDNIHVWGUFENQL-UHFFFAOYSA-N
SMILES
O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1cnccc1CN1CCOCC1
Aliases
BDBM50634578 (preferred) 4-(morpholin-4-ylmethyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)pyridine-3-carboxamide (source_name) BDBM50634578 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13191 CBLB;RNF56;Nbla00127
E3 ubiquitin-protein ligase CBL-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50634578 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634578 Open - 10.1021/acsmedchemlett.3c00439 PMID: 38116444
PubChem CID172458032 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1cnccc1CN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064472/BDB064472.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064472/BDB064472.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064472/BDB064472.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064472/BDB064472.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064472/BDB064472.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50634578 IC50 1300 nM Low DOI: 10.1021/acsmedchemlett.3c00439
PMID: 38116444 		1